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Dapagliflozin Impurity 221

CAT: 1299-RM-D160921-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-D160921-01Size:10 mg
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CAS Number
1801431-36-6
Synonyms
(2S,3S,5R,6R) -2- (4-chloro-3- (4-ethoxybenzyl) phenyl) -3,5-dihydroxy-6- (hydroxymethyl) tetrahydro-4H-pyran-4-one
Molecular Formula
C21H23ClO6
Molecular Weight
406.86
Target Alternative Name
Dapagliflozin
Product Name Synonym
(2S,3S,5R,6R) -2- (4-chloro-3- (4-ethoxybenzyl) phenyl) -3,5-dihydroxy-6- (hydroxymethyl) tetrahydro-4H-pyran-4-one

Chemical Information

(2S,3S,5R,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-4H-pyran-4-one
CAS Number1801431-36-6
PubChem CID118973747
IUPAC Name(2S,3S,5R,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-one
Molecular FormulaC21H23ClO6
Molecular Weight406.9
XLogP2.8
Topological Polar Surface Area96.2
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count28
Formal Charge0
Complexity509
SMILES
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H](C(=O)[C@@H]([C@H](O3)CO)O)O)Cl
InChI
InChI=1S/C21H23ClO6/c1-2-27-15-6-3-12(4-7-15)9-14-10-13(5-8-16(14)22)21-20(26)19(25)18(24)17(11-23)28-21/h3-8,10,17-18,20-21,23-24,26H,2,9,11H2,1H3/t17-,18-,20-,21+/m1/s1
InChIKey
KVMFHMQGGYNUOU-UKAVVXHISA-N
Chemical Structure
2D Structure
2D structure of (2S,3S,5R,6R)-2-(4-chloro-3-(4-ethoxybenzyl)phenyl)-3,5-dihydroxy-6-(hydroxymethyl)tetrahydro-4H-pyran-4-one
CAS: 1801431-36-6
CID: 118973747
Formula: C21H23ClO6
MW: 406.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight406.9
XLogP32.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass406.1183161
Monoisotopic Mass406.1183161
Topological Polar Surface Area96.2 Ų
Heavy Atom Count28
Formal Charge0
Complexity509
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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